[(3R,4R)-1-(5-methylthiophene-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 407261
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C16H24N2O3S/c1-12-2-3-15(22-12)16(20)18-9-13(14(10-18)11-19)8-17-4-6-21-7-5-17/h2-3,13-14,19H,4-11H2,1H3/t13-,14-/m1/s1
• InChIKey: SKQMLGMVXRAZKF-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(5-methylthiophene-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(5-methylthiophene-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[(5-methyl-2-thienyl)carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9209551
• LogD (pH = 7.4): 0.49573705
• Log P: 0.6657258
• Molar Refractivity: 87.8213 cm^3
• Polarizability: 33.42971 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.22
• LOG S: -2.69
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4